دورية أكاديمية
أعرض في EDS

Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study.

التفاصيل البيبلوغرافية
العنوان: Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study.
المؤلفون: Alzamami A; Clinical Laboratory Science Department, College of Applied Medical Science, Shaqra University, Al Quwayiyah 11961, Saudi Arabia., Alturki NA; Clinical Laboratory Science Department, College of Applied Medical Science, King Saud University, Riyadh 11433, Saudi Arabia., Alghamdi YS; Department of Biology, Turabah University College, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia., Ahmad S; Department of Computer Science, Jamia Millia Islamia, New Delhi 110019, India.; ICAR-Indian Agricultural Research Institute, New Dehli 110012, India., Alshamrani S; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia., Asiri SA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia., Mashraqi MM; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia.
المصدر: Medicina (Kaunas, Lithuania) [Medicina (Kaunas)] 2022 Apr 05; Vol. 58 (4). Date of Electronic Publication: 2022 Apr 05.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 9425208 Publication Model: Electronic Cited Medium: Internet ISSN: 1648-9144 (Electronic) Linking ISSN: 1010660X NLM ISO Abbreviation: Medicina (Kaunas) Subsets: MEDLINE
أسماء مطبوعة: Publication: 2018- : Basel, Switzerland : MDPI
Original Publication: Kaunas : Lietuvos gydytojų sąjunga
مواضيع طبية MeSH: Coronavirus 3C Proteases*/antagonists & inhibitors , Fenoterol*/pharmacology , Protease Inhibitors*/pharmacology , SARS-CoV-2*/drug effects, Molecular Docking Simulation ; Papain
مستخلص: The coronaviruses belong to the Coronaviridae family, and one such member, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), is causing significant destruction around the world in the form of a global pandemic. Although vaccines have been developed, their effectiveness and level of protection is still a major concern, even after emergency approval from the World Health Organisation (WHO). At the community level, no natural medicine is currently available as a cure. In this study, we screened the vast library from Drug Bank and identified Hemi-Babim and Fenoterol as agents that can work against SARS-CoV-2. Furthermore, we performed molecular dynamics (MD) simulation for both compounds with their respective proteins, providing evidence that the said drugs can work against the MPro and papain-like protease, which are the main drug targets. Inhibiting the action of these targets may lead to retaining the virus. Fenoterol is a beta-2 adrenergic agonist used for the symptomatic treatment of asthma as a bronchodilator and tocolytic. In this study, Hemi-Babim and Fenoterol showed good docking scores of -7.09 and -7.14, respectively, and performed well in molecular dynamics simulation studies. Re-purposing the above medications has huge potential, as their effects are already well-proven and under public utilisation for asthma-related problems. Hence, after the comprehensive pipeline of molecular docking, MMGBSA, and MD simulation studies, these drugs can be tested in-vivo for further human utilisation.
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معلومات مُعتمدة: TURSP-2020/258 Taif University
فهرسة مساهمة: Keywords: MPro; SARS-CoV-2; molecular docking; molecular dynamics simulation; papain-like protease
المشرفين على المادة: 0 (Protease Inhibitors)
22M9P70OQ9 (Fenoterol)
EC 3.4.22.- (3C-like proteinase, SARS-CoV-2)
EC 3.4.22.2 (Papain)
EC 3.4.22.28 (Coronavirus 3C Proteases)
تواريخ الأحداث: Date Created: 20220423 Date Completed: 20220426 Latest Revision: 20220726
رمز التحديث: 20221213
مُعرف محوري في PubMed: PMC9025073
DOI: 10.3390/medicina58040515
PMID: 35454354
قاعدة البيانات: MEDLINE
الوصف
تدمد:1648-9144
DOI:10.3390/medicina58040515